ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate

C14H17NO3S — CID 15497235

IUPACethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccc(OCC)cc2S1
InChIInChI=1S/C14H17NO3S/c1-4-17-10-6-7-11-12(8-10)19-13(9(3)15-11)14(16)18-5-2/h6-8,15H,4-5H2,1-3H3
InChIKeyUUTXBMYATACZCJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.40
Rot. Bonds4

About ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate

ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 15497235) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID15497235
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Nameethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccc(OCC)cc2S1
InChIInChI=1S/C14H17NO3S/c1-4-17-10-6-7-11-12(8-10)19-13(9(3)15-11)14(16)18-5-2/h6-8,15H,4-5H2,1-3H3
InChIKeyUUTXBMYATACZCJ-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate (CID 15497235) is ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1=C(C)Nc2ccc(OCC)cc2S1.
What is the InChIKey of ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is UUTXBMYATACZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-17-10-6-7-11-12(8-10)19-13(9(3)15-11)14(16)18-5-2/h6-8,15H,4-5H2,1-3H3.
What are the key properties of ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate?
ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethoxy-3-methyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 15497235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).